# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b5832e00-e428-4f7b-bda8-8a41d4ba3850/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Rb4PbBr6 / R-3c (167) / materials id 28564](https://mdr.nims.go.jp/datasets/6c18cf54-ae12-4278-9b81-6625c78af7d4)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.612239240000006,     3.817578103333330,     5.482477356666661 ] # a  - [    -6.612239239999993,     3.817578103333330,     5.482477356666661 ] # b  - [     0.000000000000007,    -7.635156206666670,     5.482477356666661 ] # c  points:  - symbol: Br # 1    coordinates: [  0.572611160000000,  0.440225960000001,  0.804747810000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.440225970000000,  0.804747800000001,  0.572611160000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.804747810000000,  0.572611150000001,  0.440225970000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.695252190000000,  0.059774040000001,  0.927388840000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.059774030000000,  0.927388850000000,  0.695252190000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.927388840000000,  0.695252200000001,  0.059774030000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.427388840000000,  0.559774040000000,  0.195252180000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.559774030000000,  0.195252190000000,  0.427388840000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.195252180000000,  0.427388850000000,  0.559774030000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.304747820000000,  0.940225970000000,  0.072611160000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.072611160000000,  0.304747810000000,  0.940225980000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.940225980000000,  0.072611150000000,  0.304747820000000 ]    mass: 79.904000  - symbol: Rb # 13    coordinates: [  0.250000000000000,  0.250000010000003,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 14    coordinates: [  0.750000000000000,  0.750000010000001,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 15    coordinates: [  0.131238210000000,  0.749999990000000,  0.368761790000000 ]    mass: 85.467800  - symbol: Rb # 16    coordinates: [  0.750000000000000,  0.368761780000000,  0.131238210000000 ]    mass: 85.467800  - symbol: Rb # 17    coordinates: [  0.368761790000000,  0.131238200000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 18    coordinates: [  0.868761790000000,  0.250000000000001,  0.631238210000000 ]    mass: 85.467800  - symbol: Rb # 19    coordinates: [  0.250000000000000,  0.631238210000001,  0.868761790000000 ]    mass: 85.467800  - symbol: Rb # 20    coordinates: [  0.631238210000000,  0.868761790000001,  0.250000000000000 ]    mass: 85.467800  - symbol: Pb # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  - symbol: Pb # 22    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.075617348654795,     0.043657696622144,     0.060799764713666 ] # a*  - [    -0.075617348654796,     0.043657696622144,     0.060799764713666 ] # b*  - [    -0.000000000000000,    -0.087315393244288,     0.060799764713666 ] # c*unit_cell:  lattice:  - [    13.224478480000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.612239240000000,    11.452734310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.447432070000001 ] # c  points:  - symbol: Br # 1    coordinates: [  0.300082850000000,  0.467780500000000,  0.272528310000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.167697660000000,  0.699917150000000,  0.272528310000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.532219500000000,  0.832302340000000,  0.272528310000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.467780500000000,  0.300082850000000,  0.227471690000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.832302340000000,  0.532219500000000,  0.227471690000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.699917150000000,  0.167697660000000,  0.227471690000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.366583820000000,  0.865552840000000,  0.060805020000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.498969010000000,  0.633416180000000,  0.060805020000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.134447160000000,  0.501030990000000,  0.060805020000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.198886170000000,  0.033250490000000,  0.105861650000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.966749510000000,  0.165635670000000,  0.105861650000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.834364330000000,  0.801113830000000,  0.105861650000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.966749510000000,  0.801113830000000,  0.605861650000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 14    coordinates: [  0.834364330000000,  0.033250490000000,  0.605861650000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 15    coordinates: [  0.198886170000000,  0.165635670000000,  0.605861650000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 16    coordinates: [  0.134447160000000,  0.633416180000000,  0.560805020000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 17    coordinates: [  0.498969010000000,  0.865552840000000,  0.560805020000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 18    coordinates: [  0.366583820000000,  0.501030990000000,  0.560805020000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 19    coordinates: [  0.033250490000000,  0.198886170000000,  0.394138350000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 20    coordinates: [  0.165635670000000,  0.966749510000000,  0.394138350000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 21    coordinates: [  0.801113830000000,  0.834364330000000,  0.394138350000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 22    coordinates: [  0.865552840000000,  0.366583820000000,  0.439194980000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 23    coordinates: [  0.633416180000000,  0.498969010000000,  0.439194980000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 24    coordinates: [  0.501030990000000,  0.134447160000000,  0.439194980000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 25    coordinates: [  0.633416180000000,  0.134447160000000,  0.939194980000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 26    coordinates: [  0.501030990000000,  0.366583820000000,  0.939194980000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 27    coordinates: [  0.865552840000000,  0.498969010000000,  0.939194980000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 28    coordinates: [  0.801113830000000,  0.966749510000000,  0.894138350000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 29    coordinates: [  0.165635670000000,  0.198886170000000,  0.894138350000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 30    coordinates: [  0.033250490000000,  0.834364330000000,  0.894138350000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 31    coordinates: [  0.699917150000000,  0.532219500000000,  0.727471690000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 32    coordinates: [  0.832302340000000,  0.300082850000000,  0.727471690000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 33    coordinates: [  0.467780500000000,  0.167697660000000,  0.727471690000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 34    coordinates: [  0.532219500000000,  0.699917150000000,  0.772528310000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 35    coordinates: [  0.300082850000000,  0.832302340000000,  0.772528310000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 36    coordinates: [  0.167697660000000,  0.467780500000000,  0.772528310000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Rb # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 39    coordinates: [  0.047904880000000,  0.714571540000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 40    coordinates: [  0.666666670000000,  0.952095120000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 41    coordinates: [  0.285428460000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 42    coordinates: [  0.618761790000000,  0.618761790000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 43    coordinates: [  0.000000000000000,  0.381238210000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 44    coordinates: [  0.381238210000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 47    coordinates: [  0.714571540000000,  0.047904880000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 48    coordinates: [  0.333333330000000,  0.285428460000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 49    coordinates: [  0.952095120000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 50    coordinates: [  0.285428460000000,  0.952095120000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 51    coordinates: [  0.666666670000000,  0.714571540000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 52    coordinates: [  0.047904880000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 55    coordinates: [  0.381238210000000,  0.381238210000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 56    coordinates: [  0.000000000000000,  0.618761790000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 57    coordinates: [  0.618761790000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 58    coordinates: [  0.952095120000000,  0.285428460000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 59    coordinates: [  0.333333330000000,  0.047904880000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 60    coordinates: [  0.714571540000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Pb # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 61  - symbol: Pb # 62    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 207.200000    reduced_to: 62  - symbol: Pb # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 61  - symbol: Pb # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 62  - symbol: Pb # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 61  - symbol: Pb # 66    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 207.200000    reduced_to: 62supercell:  lattice:  - [    13.224478480000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.612239240000000,    11.452734310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.447432070000001 ] # c  points:  - symbol: Br # 1    coordinates: [  0.300082850000000,  0.467780500000000,  0.272528310000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.167697660000000,  0.699917150000000,  0.272528310000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.532219500000000,  0.832302340000000,  0.272528310000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.467780500000000,  0.300082850000000,  0.227471690000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.832302340000000,  0.532219500000000,  0.227471690000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.699917150000000,  0.167697660000000,  0.227471690000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.366583820000000,  0.865552840000000,  0.060805020000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.498969010000000,  0.633416180000000,  0.060805020000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.134447160000000,  0.501030990000000,  0.060805020000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.198886170000000,  0.033250490000000,  0.105861650000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.966749510000000,  0.165635670000000,  0.105861650000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.834364330000000,  0.801113830000000,  0.105861650000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.966749510000000,  0.801113830000000,  0.605861650000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 14    coordinates: [  0.834364330000000,  0.033250490000000,  0.605861650000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 15    coordinates: [  0.198886170000000,  0.165635670000000,  0.605861650000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 16    coordinates: [  0.134447160000000,  0.633416180000000,  0.560805020000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 17    coordinates: [  0.498969010000000,  0.865552840000000,  0.560805020000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 18    coordinates: [  0.366583820000000,  0.501030990000000,  0.560805020000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 19    coordinates: [  0.033250490000000,  0.198886170000000,  0.394138350000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 20    coordinates: [  0.165635670000000,  0.966749510000000,  0.394138350000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 21    coordinates: [  0.801113830000000,  0.834364330000000,  0.394138350000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 22    coordinates: [  0.865552840000000,  0.366583820000000,  0.439194980000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 23    coordinates: [  0.633416180000000,  0.498969010000000,  0.439194980000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 24    coordinates: [  0.501030990000000,  0.134447160000000,  0.439194980000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 25    coordinates: [  0.633416180000000,  0.134447160000000,  0.939194980000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 26    coordinates: [  0.501030990000000,  0.366583820000000,  0.939194980000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 27    coordinates: [  0.865552840000000,  0.498969010000000,  0.939194980000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 28    coordinates: [  0.801113830000000,  0.966749510000000,  0.894138350000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 29    coordinates: [  0.165635670000000,  0.198886170000000,  0.894138350000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 30    coordinates: [  0.033250490000000,  0.834364330000000,  0.894138350000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 31    coordinates: [  0.699917150000000,  0.532219500000000,  0.727471690000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 32    coordinates: [  0.832302340000000,  0.300082850000000,  0.727471690000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 33    coordinates: [  0.467780500000000,  0.167697660000000,  0.727471690000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 34    coordinates: [  0.532219500000000,  0.699917150000000,  0.772528310000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 35    coordinates: [  0.300082850000000,  0.832302340000000,  0.772528310000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 36    coordinates: [  0.167697660000000,  0.467780500000000,  0.772528310000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Rb # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 39    coordinates: [  0.047904880000000,  0.714571540000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 40    coordinates: [  0.666666670000000,  0.952095120000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 41    coordinates: [  0.285428460000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 42    coordinates: [  0.618761790000000,  0.618761790000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 43    coordinates: [  0.000000000000000,  0.381238210000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 44    coordinates: [  0.381238210000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 47    coordinates: [  0.714571540000000,  0.047904880000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 48    coordinates: [  0.333333330000000,  0.285428460000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 49    coordinates: [  0.952095120000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 50    coordinates: [  0.285428460000000,  0.952095120000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 51    coordinates: [  0.666666670000000,  0.714571540000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 52    coordinates: [  0.047904880000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 38  - 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